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Chemical ID: 6612962

CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCCN(C)C)O

Chemical ID:

6612962

Name [?]:

5-(3,4-dimethoxyphenyl)-1-(3-dimethylaminopropyl)-4-(4-ethoxy-2-methyl-benzoyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCCN(C)C)O

InChi [?]:

InChI=1/C27H34N2O6/c1-7-35-19-10-11-20(17(2)15-19)25(30)23-24(18-9-12-21(33-5)22(16-18)34-6)29(27(32)26(23)31)14-8-13-28(3)4/h9-12,15-16,24,31H,7-8,13-14H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,10,33,34,28,26,2,30,20,5,6,21,31,29,9,24,8,19,4,7,22,23,13,18,11,14,15,32,17,12,35,16,27,25,3/E:(3,4)/rA:35cCCOCCCCCCCCOCCCONCCCCCCCOCOCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s17;s29;s30;s31;s32;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2322
Area:	741.237
Solvation:	-8.29873
Coulombic:	-69.0643

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	482.569
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.75
LogP (Chemaxon):	-0.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value